Application of GaS nanotubes as efficient catalysts in photocatalytic hydrolysis: a first principles study.

Photocatalytic hydrogen production is a promising and sustainable technology that converts solar energy into hydrogen energy with the assistance of semiconductor photocatalysts. Herein, we investigated the geometric structure and electronic and photocatalytic properties of single-walled GaS nanotubes under the framework of density functional theory with HSE06 as an exchange-correlation function. This paper presents the first study on the geometric structure, electron, and photocatalytic properties of single-walled GaS nanotubes.

Hydrodynamically-driven distribution and remobilization of heavy metals in surface sediments around the coastal area of Shandong Peninsula, China.

Heavy metals (HMs) are considered a major pollutant of the surface sediments of the continental shelf. However, there remains little in-depth research on their fate in the ocean, and particularly on their abundance in sediments and the water column and the underlying drivers. This study examined the concentrations of HMs (Cu, Zn, Cr, Pb, Cd, and As) in surface sediments and suspended particulate matter (SPM) around the coastal area of Shandong Peninsula, China.

Janus GaSSe nanotubes as efficient photocatalyst for overall water splitting.

Using sunlight to decompose water into hydrogen and oxygen is one of the most important ways to solve the current global environmental issues and energy problems. In this paper, we use density functional theory to predict the photocatalytic performance of Janus GaSSe nanotubes (JGSSe NTs) for the first time. The result shows that the small formation energy and strain energy ensure the stability of the nanotubes.

Structural and electronic properties of double-walled G-C3N4 nanotubes: a density functional theory study.

In the present work, we investigated the geometric, electronic, and photocatalytic properties of g-CNsingle-walled nanotube (SWCNNTs) and g-CNdouble-walled nanotubes (DWCNNTs). The negative strain energy indicates that the SWCNNTs have a stable structure, while the most stable combination in the DWCNNT is (6, 0)@(12, 0). The energy band gaps of (, 0) SWCNNTs increase while that of (,) SWCNNTs decrease as the diameter increase.

New Opportunity for in Situ Exsolution of Metallic Nanoparticles on Perovskite Parent.

One of the main challenges for advanced metallic nanoparticles (NPs) supported functional perovskite catalysts is the simultaneous achievement of a high population of NPs with uniform distribution as well as long-lasting high performance. These are also the essential requirements for optimal electrode catalysts used in solid oxide fuel cells and electrolysis cells (SOFCs and SOECs). Herein, we report a facile operando manufacture way that the crystal reconstruction of double perovskite under reducing atmosphere can spontaneously lead to the formation of ordered layered oxygen deficiency and yield segregation of massively and finely dispersed NPs.

Strain-engineered modulation on the electronic properties of phosphorous-doped ZnO.

The modulation of strain on the electronic properties of ZnO:P is investigated by density functional theory calculations. The variation of formation energy (E(f)) and band structure with strains ranging from -0.1 to 0.

Synergistic modification of electronic and photocatalytic properties of TiO2 nanotubes by implantation of Au and N atoms.

The structural and electronic properties of N-doped, Au-adsorbed, and Au/N co-implanted TiO2 nanotubes (NTs) were investigated by performing first-principle density functional theory (DFT) calculations. For all the possible implanted configurations, the radius and bond length do not change significantly relative to the clean NTs. Our results indicate that the introduction of N into NTs is in favor of implantation of Au, and Au pre-adsorption on the NTs can also enhance the N concentration in NTs.

Insights into the adsorption and energy transfer of Ag clusters on the AgCl(100) surface.

It is fundamental to uncover the real adsorption properties of Ag clusters on an AgCl surface and the energy transfer mechanisms at the interface to understand the highly active photocatalytic performance and the stability of the plasmonic photocatalyst Ag@AgCl. Based on density functional theory calculations we provide valuable insights into the binding nature of Ag clusters on AgCl surface, where the binding between Ag atoms in the cluster and on the surface plays a decisive role in determining the most stable adsorption configurations. Our results demonstrate that there is energy transfer from the plasmonic metals to substrate.

Realization of tunable Dirac cone and insulating bulk states in topological insulators (Bi(1-x)Sb(x))(2)Te(3).

The bulk-insulating topological insulators with tunable surface states are necessary for applications in spintronics and quantum computation. Here we present theoretical evidence for modulating the topological surface states and achieving the insulating bulk states in solid-solution (Bi(1-x)Sb(x))(2)Te(3). Our results reveal that the band inversion occurs in (Bi(1-x)Sb(x))(2)Te(3), indicating the non-triviality across the entire composition range, and the Dirac point moves upwards till it lies within the bulk energy gap accompanying the increase of Sb concentration x.

Evidence of the existence of magnetism in pristine VX₂ monolayers (X = S, Se) and their strain-induced tunable magnetic properties.

First-principles calculations are performed to study the electronic and magnetic properties of VX(2) monolayers (X = S, Se). Our results unveil that VX(2) monolayers exhibit exciting ferromagnetic behavior, offering evidence of the existence of magnetic behavior in pristine 2D monolayers. Furthermore, interestingly, both the magnetic moments and strength of magnetic coupling increase rapidly with increasing isotropic strain from -5% to 5% for VX(2) monolayers.

Structural, electronic, and magnetic properties of Fe3C2 cluster.

On the basis of density-functional theory and all-electron numerical basis set, 20 stable isomers of Fe(3)C(2) cluster are found through optimization calculations and frequency analysis from 108 initial structures. A nonplanar C(s) structure with nonet spin multiplicity and 482.978 kcal/mol of binding energy is found as the candidate of global minimum geometry of Fe(3)C(2) cluster.